2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid

C12H22N2O4 — CID 102656329

IUPAC2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid
SMILESCC1(OCC(=O)N(CC(=O)O)C(C)(C)C)CNC1
InChIInChI=1S/C12H22N2O4/c1-11(2,3)14(5-10(16)17)9(15)6-18-12(4)7-13-8-12/h13H,5-8H2,1-4H3,(H,16,17)
InChIKeyXXDPMEFDLQMGPF-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.08
Rot. Bonds5

About 2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid

2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid (PubChem CID 102656329) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid
PubChem CID102656329
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid
SMILESCC1(OCC(=O)N(CC(=O)O)C(C)(C)C)CNC1
InChIInChI=1S/C12H22N2O4/c1-11(2,3)14(5-10(16)17)9(15)6-18-12(4)7-13-8-12/h13H,5-8H2,1-4H3,(H,16,17)
InChIKeyXXDPMEFDLQMGPF-UHFFFAOYSA-N
XLogP0.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid (CID 102656329) is 2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid is CC1(OCC(=O)N(CC(=O)O)C(C)(C)C)CNC1.
What is the InChIKey of 2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid?
The InChIKey is XXDPMEFDLQMGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2,3)14(5-10(16)17)9(15)6-18-12(4)7-13-8-12/h13H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid?
2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid has a molecular weight of 258.32 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[2-(3-methylazetidin-3-yl)oxyacetyl]amino]acetic acid is sourced from PubChem (CID 102656329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).